6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

• ChemBase编号: 729037
• 分子式: C17H24N6O2
• 平均质量: 344.41146
• 单一同位素质量: 344.19607404
• SMILES: n12c(=O)c(C(=O)N3C(CCN4CCCC4)CCCC3)c[nH]c1ncn2
• Canonical SMILES: O=C(c1c[nH]c2n(c1=O)ncn2)N1CCCCC1CCN1CCCC1
• InChI: InChI=1S/C17H24N6O2/c24-15(14-11-18-17-19-12-20-23(17)16(14)25)22-9-2-1-5-13(22)6-10-21-7-3-4-8-21/h11-13H,1-10H2,(H,18,19,20)
• InChIKey: UXJSVFKKBRQTHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• IUPAC传统名: 6-{2-[2-(pyrrolidin-1-yl)ethyl]piperidine-1-carbonyl}-4H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
• 别名: 6-({2-[2-(1-pyrrolidinyl)ethyl]-1-piperidinyl}carbonyl)[1,2,4]triazolo[1,5-a]pyrimidin-7(4H)-one

理论计算性质

JChem

• 极化性: 35.422222 Å^3
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 10.06042
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.728038
• LogD (pH = 7.4): -1.385832
• Log P: 0.22804308
• 摩尔折射率: 96.1486 cm^3

Provided by Chembridge

• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 1
• Log P: 0.25
• LOG S: -3.23